Data quality metrics extracted from 4nh2.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "3f129c8d7cfe3527a546f9010ee696c1",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
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    "b": 201.19,
    "c": 232.45,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [40.0,2.300],
    "number_observations_unique": 119767,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.124
      },
      {
        "type": "I/SigI",
        "value": 13.660
      },
      {
        "type": "Completeness",
        "value": 99.400
      }
    ]
  },
  "refln_shells": [
    {
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      "number_observations_unique": 8549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 1.204
        },
        {
          "type": "R(meas)",
          "value": 1.204
        },
        {
          "type": "I/SigI",
          "value": 2.480
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [2.420,2.360],
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      "number_observations_unique": 8423,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 1.025
        },
        {
          "type": "I/SigI",
          "value": 2.900
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [2.490,2.420],
      "number_observations": 66609,
      "number_observations_unique": 8213,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
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        },
        {
          "type": "I/SigI",
          "value": 3.600
        },
        {
          "type": "Completeness",
          "value": 98.600
        }
      ]
    },
    {
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      "number_observations_unique": 8102,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.609
        },
        {
          "type": "I/SigI",
          "value": 4.490
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [2.660,2.570],
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      "number_observations_unique": 7875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.471
        },
        {
          "type": "I/SigI",
          "value": 5.570
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [2.750,2.660],
      "number_observations": 82684,
      "number_observations_unique": 7640,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.394
        },
        {
          "type": "I/SigI",
          "value": 6.760
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.750],
      "number_observations": 83535,
      "number_observations_unique": 7401,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.304
        },
        {
          "type": "I/SigI",
          "value": 8.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.850],
      "number_observations": 84950,
      "number_observations_unique": 7065,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.259
        },
        {
          "type": "I/SigI",
          "value": 9.980
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.100,2.970],
      "number_observations": 89822,
      "number_observations_unique": 6873,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 12.650
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.250,3.100],
      "number_observations": 86030,
      "number_observations_unique": 6533,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 14.480
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.430,3.250],
      "number_observations": 81205,
      "number_observations_unique": 6192,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.131
        },
        {
          "type": "I/SigI",
          "value": 17.360
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.640,3.430],
      "number_observations": 81443,
      "number_observations_unique": 5941,
      "quality_factors": [
        {
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          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.114
        },
        {
          "type": "I/SigI",
          "value": 20.690
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.890,3.640],
      "number_observations": 70575,
      "number_observations_unique": 5544,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.096
        },
        {
          "type": "I/SigI",
          "value": 23.420
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [4.200,3.890],
      "number_observations": 69583,
      "number_observations_unique": 5163,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 27.800
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.600,4.200],
      "number_observations": 60880,
      "number_observations_unique": 4763,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 29.450
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.140,4.600],
      "number_observations": 55180,
      "number_observations_unique": 4333,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.078
        },
        {
          "type": "I/SigI",
          "value": 30.550
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [5.940,5.140],
      "number_observations": 48797,
      "number_observations_unique": 3851,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.084
        },
        {
          "type": "I/SigI",
          "value": 27.190
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [7.270,5.940],
      "number_observations": 43330,
      "number_observations_unique": 3302,
      "quality_factors": [
        {
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          "value": 0.011
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          "value": 0.073
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        {
          "type": "I/SigI",
          "value": 29.510
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        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.290,7.270],
      "number_observations": 31533,
      "number_observations_unique": 2549,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.057
        },
        {
          "type": "I/SigI",
          "value": 33.220
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [38.74,10.290],
      "number_observations": 16765,
      "number_observations_unique": 1455,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.011
        },
        {
          "type": "R(meas)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 35.950
        },
        {
          "type": "Completeness",
          "value": 97.800
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):